NPs Basic Information
|
Name |
3-[6-(2-methylpropyl)-2-oxo-1H-pyrazin-3-yl]propanamide
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| Molecular Formula | C11H17N3O2 | |
| IUPAC Name* |
3-[6-(2-methylpropyl)-2-oxo-1H-pyrazin-3-yl]propanamide
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|
| SMILES |
CC(C)CC1=CN=C(C(=O)N1)CCC(=O)N
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| InChI |
InChI=1S/C11H17N3O2/c1-7(2)5-8-6-13-9(11(16)14-8)3-4-10(12)15/h6-7H,3-5H2,1-2H3,(H2,12,15)(H,14,16)
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| InChIKey |
VIGDUHKZIUVNAL-UHFFFAOYSA-N
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|
| Synonyms |
MEGxm0_000117; ACon0_000481; ACon1_000909; NCGC00169240-01; BRD-K65899399-001-01-9; 3-[6-(2-methylpropyl)-2-oxo-1H-pyrazin-3-yl]propanamide
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|
| CAS | NA | |
| PubChem CID | 23983648 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 223.27 | ALogp: | -0.3 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 84.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.773 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.933 | MDCK Permeability: | 0.00001460 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.985 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.874 | Plasma Protein Binding (PPB): | 35.55% |
| Volume Distribution (VD): | 0.967 | Fu: | 63.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.203 |
| CYP2C19-inhibitor: | 0.052 | CYP2C19-substrate: | 0.053 |
| CYP2C9-inhibitor: | 0.029 | CYP2C9-substrate: | 0.827 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.198 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.119 |
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ADMET: Excretion
| Clearance (CL): | 8.132 | Half-life (T1/2): | 0.403 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.475 |
| Drug-inuced Liver Injury (DILI): | 0.653 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.185 | Maximum Recommended Daily Dose: | 0.115 |
| Skin Sensitization: | 0.132 | Carcinogencity: | 0.222 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.028 |
| Respiratory Toxicity: | 0.065 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC001997 |  |
0.429 | D04QJD |  |
0.277 | ||
| ENC003824 |  |
0.410 | D05MFA |  |
0.274 | ||
| ENC003436 |  |
0.367 | D06GWF |  |
0.261 | ||
| ENC004273 |  |
0.355 | D0R6BR |  |
0.232 | ||
| ENC004272 |  |
0.338 | D00WUF |  |
0.224 | ||
| ENC004719 |  |
0.333 | D09AMZ |  |
0.224 | ||
| ENC000343 |  |
0.328 | D09NYU |  |
0.222 | ||
| ENC004274 |  |
0.299 | D0R1QE |  |
0.221 | ||
| ENC000376 |  |
0.277 | D0I0DS |  |
0.219 | ||
| ENC001902 |  |
0.270 | D0S5WG |  |
0.218 | ||